(2S)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-[4-chloro-3-(4-fluorophenoxy)anilino]-2-methylbutanamide

C33H38Cl2FN3O3 — CID 144839968

IUPAC(2S)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-[4-chloro-3-(4-fluorophenoxy)anilino]-2-methylbutanamide
SMILESC[C@@H](CCNc1ccc(Cl)c(Oc2ccc(F)cc2)c1)C(=O)NC(Cc1ccc(OC2CC2)c(Cl)c1)CN1CCCC1
InChIInChI=1S/C33H38Cl2FN3O3/c1-22(14-15-37-25-7-12-29(34)32(20-25)42-27-8-5-24(36)6-9-27)33(40)38-26(21-39-16-2-3-17-39)18-23-4-13-31(30(35)19-23)41-28-10-11-28/h4-9,12-13,19-20,22,26,28,37H,2-3,10-11,14-18,21H2,1H3,(H,38,40)/t22-,26?/m0/s1
InChIKeyKSUFLMHXWOXBMG-CHQVSRGASA-N
MW614.59 g/mol
LogP7.73
Rot. Bonds14

About (2S)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-[4-chloro-3-(4-fluorophenoxy)anilino]-2-methylbutanamide

(2S)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-[4-chloro-3-(4-fluorophenoxy)anilino]-2-methylbutanamide (PubChem CID 144839968) has the molecular formula C33H38Cl2FN3O3 and a molecular weight of 614.59 g/mol. Its IUPAC name is (2S)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-[4-chloro-3-(4-fluorophenoxy)anilino]-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-[4-chloro-3-(4-fluorophenoxy)anilino]-2-methylbutanamide
PubChem CID144839968
Molecular FormulaC33H38Cl2FN3O3
Molecular Weight614.59 g/mol
Exact Mass613.23
IUPAC Name(2S)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-[4-chloro-3-(4-fluorophenoxy)anilino]-2-methylbutanamide
SMILESC[C@@H](CCNc1ccc(Cl)c(Oc2ccc(F)cc2)c1)C(=O)NC(Cc1ccc(OC2CC2)c(Cl)c1)CN1CCCC1
InChIInChI=1S/C33H38Cl2FN3O3/c1-22(14-15-37-25-7-12-29(34)32(20-25)42-27-8-5-24(36)6-9-27)33(40)38-26(21-39-16-2-3-17-39)18-23-4-13-31(30(35)19-23)41-28-10-11-28/h4-9,12-13,19-20,22,26,28,37H,2-3,10-11,14-18,21H2,1H3,(H,38,40)/t22-,26?/m0/s1
InChIKeyKSUFLMHXWOXBMG-CHQVSRGASA-N
XLogP7.73
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-benzoyl-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 134288553
(3R)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-5-yl)pyrrolidine-3-carboxamide
CID 134288478
3-(3-chloro-4-cyclobutyloxyphenyl)-2-methylpropanoic acid
CID 117425393
(3R)-N-[1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboxamide
CID 134288473
N-[1-(azepan-1-yl)-3-(3,4-dichlorophenyl)propan-2-yl]-2-(3,4-dichlorophenyl)acetamide
CID 10277951
1-(4-chlorophenyl)-N-[1-(3-chloro-4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 123839172
N-[(2S)-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-10H-pyrido[3,2-h][2,3]benzoxazine-7-carboxamide
CID 122534476
1-(3-chloro-4-cyclopentyloxyphenyl)propan-2-ol
CID 115005691
N-[(1R,2R)-1-[3-chloro-4-(oxan-4-yloxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 122555753
(3R)-N-[1-(3-chloro-4-ethenoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 134288513
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide
CID 144811839
(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol
CID 122535002

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-[4-chloro-3-(4-fluorophenoxy)anilino]-2-methylbutanamide?
The IUPAC name of (2S)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-[4-chloro-3-(4-fluorophenoxy)anilino]-2-methylbutanamide (CID 144839968) is (2S)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-[4-chloro-3-(4-fluorophenoxy)anilino]-2-methylbutanamide.
What is the SMILES notation for (2S)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-[4-chloro-3-(4-fluorophenoxy)anilino]-2-methylbutanamide?
The canonical SMILES for (2S)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-[4-chloro-3-(4-fluorophenoxy)anilino]-2-methylbutanamide is C[C@@H](CCNc1ccc(Cl)c(Oc2ccc(F)cc2)c1)C(=O)NC(Cc1ccc(OC2CC2)c(Cl)c1)CN1CCCC1.
What is the InChIKey of (2S)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-[4-chloro-3-(4-fluorophenoxy)anilino]-2-methylbutanamide?
The InChIKey is KSUFLMHXWOXBMG-CHQVSRGASA-N. The full InChI is InChI=1S/C33H38Cl2FN3O3/c1-22(14-15-37-25-7-12-29(34)32(20-25)42-27-8-5-24(36)6-9-27)33(40)38-26(21-39-16-2-3-17-39)18-23-4-13-31(30(35)19-23)41-28-10-11-28/h4-9,12-13,19-20,22,26,28,37H,2-3,10-11,14-18,21H2,1H3,(H,38,40)/t22-,26?/m0/s1.
What are the key properties of (2S)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-[4-chloro-3-(4-fluorophenoxy)anilino]-2-methylbutanamide?
(2S)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-[4-chloro-3-(4-fluorophenoxy)anilino]-2-methylbutanamide has a molecular weight of 614.59 g/mol, XLogP of 7.73, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-[4-chloro-3-(4-fluorophenoxy)anilino]-2-methylbutanamide is sourced from PubChem (CID 144839968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).