(2R)-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(dipropylamino)-2-methylpropanamide

C40H49F3N6O5 — CID 145278952

IUPAC(2R)-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(dipropylamino)-2-methylpropanamide
SMILESCCCN(CCC)C[C@@H](C)C(=O)NC1CCN(c2ccc(NC(=O)Nc3cccc(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C40H49F3N6O5/c1-6-17-48(18-7-2)25-26(3)38(50)45-27-14-19-49(20-15-27)34-12-11-29(22-32(34)40(41,42)43)47-39(51)46-28-9-8-10-30(21-28)54-35-13-16-44-33-24-37(53-5)36(52-4)23-31(33)35/h8-13,16,21-24,26-27H,6-7,14-15,17-20,25H2,1-5H3,(H,45,50)(H2,46,47,51)/t26-/m1/s1
InChIKeyHXCFJBZBYZWCSB-AREMUKBSSA-N
MW750.86 g/mol
LogP8.55
Rot. Bonds15

About (2R)-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(dipropylamino)-2-methylpropanamide

(2R)-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(dipropylamino)-2-methylpropanamide (PubChem CID 145278952) has the molecular formula C40H49F3N6O5 and a molecular weight of 750.86 g/mol. Its IUPAC name is (2R)-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(dipropylamino)-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(dipropylamino)-2-methylpropanamide
PubChem CID145278952
Molecular FormulaC40H49F3N6O5
Molecular Weight750.86 g/mol
Exact Mass750.37
IUPAC Name(2R)-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(dipropylamino)-2-methylpropanamide
SMILESCCCN(CCC)C[C@@H](C)C(=O)NC1CCN(c2ccc(NC(=O)Nc3cccc(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C40H49F3N6O5/c1-6-17-48(18-7-2)25-26(3)38(50)45-27-14-19-49(20-15-27)34-12-11-29(22-32(34)40(41,42)43)47-39(51)46-28-9-8-10-30(21-28)54-35-13-16-44-33-24-37(53-5)36(52-4)23-31(33)35/h8-13,16,21-24,26-27H,6-7,14-15,17-20,25H2,1-5H3,(H,45,50)(H2,46,47,51)/t26-/m1/s1
InChIKeyHXCFJBZBYZWCSB-AREMUKBSSA-N
XLogP8.55
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.86
LogP ≤ 58.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide
CID 126737788
1-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]urea;N-methylethanamine;prop-2-enal;prop-2-ynal
CID 145278907
1-N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-[4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 126738320
N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide
CID 126738306
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane
CID 145278908
N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-(oxomethylidene)imidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide
CID 141473668
N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide
CID 54359484
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 69321364
1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(4-propan-2-ylphenyl)urea
CID 59813824
1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 58739019
7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[3-(trifluoromethoxy)phenyl]naphthalene-2-carboxamide
CID 11376060
1-(2,3-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 11270888

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(dipropylamino)-2-methylpropanamide?
The IUPAC name of (2R)-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(dipropylamino)-2-methylpropanamide (CID 145278952) is (2R)-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(dipropylamino)-2-methylpropanamide.
What is the SMILES notation for (2R)-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(dipropylamino)-2-methylpropanamide?
The canonical SMILES for (2R)-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(dipropylamino)-2-methylpropanamide is CCCN(CCC)C[C@@H](C)C(=O)NC1CCN(c2ccc(NC(=O)Nc3cccc(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of (2R)-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(dipropylamino)-2-methylpropanamide?
The InChIKey is HXCFJBZBYZWCSB-AREMUKBSSA-N. The full InChI is InChI=1S/C40H49F3N6O5/c1-6-17-48(18-7-2)25-26(3)38(50)45-27-14-19-49(20-15-27)34-12-11-29(22-32(34)40(41,42)43)47-39(51)46-28-9-8-10-30(21-28)54-35-13-16-44-33-24-37(53-5)36(52-4)23-31(33)35/h8-13,16,21-24,26-27H,6-7,14-15,17-20,25H2,1-5H3,(H,45,50)(H2,46,47,51)/t26-/m1/s1.
What are the key properties of (2R)-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(dipropylamino)-2-methylpropanamide?
(2R)-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(dipropylamino)-2-methylpropanamide has a molecular weight of 750.86 g/mol, XLogP of 8.55, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(dipropylamino)-2-methylpropanamide is sourced from PubChem (CID 145278952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).