1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid

C40H43F3N6O5 — CID 77149065

IUPAC1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCCC3C(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C40H43F3N6O5/c1-4-48(5-2)31-14-15-33(32(24-31)34-23-28(16-17-44-34)36(50)45-25-26-9-6-12-30(21-26)40(41,42)43)46-37(51)27-10-7-11-29(22-27)38(52)47(3)19-20-49-18-8-13-35(49)39(53)54/h6-7,9-12,14-17,21-24,35H,4-5,8,13,18-20,25H2,1-3H3,(H,45,50)(H,46,51)(H,53,54)
InChIKeyBKZGPIIVNSMQEA-UHFFFAOYSA-N
MW744.82 g/mol
LogP6.42
Rot. Bonds14

About 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid

1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 77149065) has the molecular formula C40H43F3N6O5 and a molecular weight of 744.82 g/mol. Its IUPAC name is 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID77149065
Molecular FormulaC40H43F3N6O5
Molecular Weight744.82 g/mol
Exact Mass744.32
IUPAC Name1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCCC3C(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C40H43F3N6O5/c1-4-48(5-2)31-14-15-33(32(24-31)34-23-28(16-17-44-34)36(50)45-25-26-9-6-12-30(21-26)40(41,42)43)46-37(51)27-10-7-11-29(22-27)38(52)47(3)19-20-49-18-8-13-35(49)39(53)54/h6-7,9-12,14-17,21-24,35H,4-5,8,13,18-20,25H2,1-3H3,(H,45,50)(H,46,51)(H,53,54)
InChIKeyBKZGPIIVNSMQEA-UHFFFAOYSA-N
XLogP6.42
TPSA135.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.82
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid (CID 77149065) is 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid is CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCCC3C(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BKZGPIIVNSMQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F3N6O5/c1-4-48(5-2)31-14-15-33(32(24-31)34-23-28(16-17-44-34)36(50)45-25-26-9-6-12-30(21-26)40(41,42)43)46-37(51)27-10-7-11-29(22-27)38(52)47(3)19-20-49-18-8-13-35(49)39(53)54/h6-7,9-12,14-17,21-24,35H,4-5,8,13,18-20,25H2,1-3H3,(H,45,50)(H,46,51)(H,53,54).
What are the key properties of 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid?
1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 744.82 g/mol, XLogP of 6.42, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 77149065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).