1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]phenyl]urea

C52H45F6N5O6 — CID 134956262

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc(-c3ccc(-c4cc5nc(c4)COCc4ccc(cc4)COCCOCCOCc4ccc(cc4)COC5)cn3)nc2)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C52H45F6N5O6/c53-51(54,55)42-23-43(52(56,57)58)25-45(24-42)63-50(64)62-44-13-9-38(10-14-44)39-11-15-48(59-26-39)49-16-12-40(27-60-49)41-21-46-32-68-30-36-5-1-34(2-6-36)28-66-19-17-65-18-20-67-29-35-3-7-37(8-4-35)31-69-33-47(22-41)61-46/h1-16,21-27H,17-20,28-33H2,(H2,62,63,64)
InChIKeyIHEVSCIFMZZIRS-UHFFFAOYSA-N
MW949.95 g/mol
LogP12.05
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]phenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]phenyl]urea (PubChem CID 134956262) has the molecular formula C52H45F6N5O6 and a molecular weight of 949.95 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]phenyl]urea
PubChem CID134956262
Molecular FormulaC52H45F6N5O6
Molecular Weight949.95 g/mol
Exact Mass949.33
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc(-c3ccc(-c4cc5nc(c4)COCc4ccc(cc4)COCCOCCOCc4ccc(cc4)COC5)cn3)nc2)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C52H45F6N5O6/c53-51(54,55)42-23-43(52(56,57)58)25-45(24-42)63-50(64)62-44-13-9-38(10-14-44)39-11-15-48(59-26-39)49-16-12-40(27-60-49)41-21-46-32-68-30-36-5-1-34(2-6-36)28-66-19-17-65-18-20-67-29-35-3-7-37(8-4-35)31-69-33-47(22-41)61-46/h1-16,21-27H,17-20,28-33H2,(H2,62,63,64)
InChIKeyIHEVSCIFMZZIRS-UHFFFAOYSA-N
XLogP12.05
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.95
LogP ≤ 512.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[4-(6-phenyl-3-pyridinyl)pyrimidin-2-yl]urea
CID 46224471
4-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpyridine-2-carboxamide
CID 122180068
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992587
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 108897036
1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 148671648
1-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylurea
CID 108865005
1-[3,5-bis(trifluoromethyl)phenyl]-3-(1,2-oxazol-3-yl)urea
CID 108811972
1-[4-[7-(6-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68621756
1-[4-[7-[6-(dimethylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68621884
1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 59592763
1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 23154952
1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea
CID 108888360

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]phenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]phenyl]urea (CID 134956262) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]phenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]phenyl]urea is O=C(Nc1ccc(-c2ccc(-c3ccc(-c4cc5nc(c4)COCc4ccc(cc4)COCCOCCOCc4ccc(cc4)COC5)cn3)nc2)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]phenyl]urea?
The InChIKey is IHEVSCIFMZZIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45F6N5O6/c53-51(54,55)42-23-43(52(56,57)58)25-45(24-42)63-50(64)62-44-13-9-38(10-14-44)39-11-15-48(59-26-39)49-16-12-40(27-60-49)41-21-46-32-68-30-36-5-1-34(2-6-36)28-66-19-17-65-18-20-67-29-35-3-7-37(8-4-35)31-69-33-47(22-41)61-46/h1-16,21-27H,17-20,28-33H2,(H2,62,63,64).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]phenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]phenyl]urea has a molecular weight of 949.95 g/mol, XLogP of 12.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 134956262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).