2,2-bis(4-chlorophenyl)-N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]butanamide

C28H30Cl2N2O3 — CID 57060034

IUPAC2,2-bis(4-chlorophenyl)-N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]butanamide
SMILESCCC(C(=O)N[C@H](CN1CCC(O)C1)c1ccc(O)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H30Cl2N2O3/c1-2-28(20-5-9-22(29)10-6-20,21-7-11-23(30)12-8-21)27(35)31-26(18-32-16-15-25(34)17-32)19-3-13-24(33)14-4-19/h3-14,25-26,33-34H,2,15-18H2,1H3,(H,31,35)/t25?,26-/m1/s1
InChIKeyHHMQIFWCKFHQOZ-FXDYGKIASA-N
MW513.47 g/mol
LogP5.32
Rot. Bonds8

About 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]butanamide

2,2-bis(4-chlorophenyl)-N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]butanamide (PubChem CID 57060034) has the molecular formula C28H30Cl2N2O3 and a molecular weight of 513.47 g/mol. Its IUPAC name is 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]butanamide.

Molecular Properties

Compound Name2,2-bis(4-chlorophenyl)-N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]butanamide
PubChem CID57060034
Molecular FormulaC28H30Cl2N2O3
Molecular Weight513.47 g/mol
Exact Mass512.16
IUPAC Name2,2-bis(4-chlorophenyl)-N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]butanamide
SMILESCCC(C(=O)N[C@H](CN1CCC(O)C1)c1ccc(O)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H30Cl2N2O3/c1-2-28(20-5-9-22(29)10-6-20,21-7-11-23(30)12-8-21)27(35)31-26(18-32-16-15-25(34)17-32)19-3-13-24(33)14-4-19/h3-14,25-26,33-34H,2,15-18H2,1H3,(H,31,35)/t25?,26-/m1/s1
InChIKeyHHMQIFWCKFHQOZ-FXDYGKIASA-N
XLogP5.32
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-bis(4-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]butanamide
CID 57016241
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2,2-diphenylpropanamide;hydrochloride
CID 68537889
2,2-bis(4-chlorophenyl)-N-[(1S)-1-(4-chlorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methylpropanamide
CID 67675051
1-[3-(4-chlorophenyl)-3-(ethylamino)propyl]pyrrolidin-3-ol
CID 62942655
2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one
CID 71133249
(2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one
CID 59670677
(3S)-1-[(2S)-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-ol
CID 67673345
2,2-bis(4-fluorophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide
CID 57090261
(3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol
CID 22862233
(3S)-1-[(2S)-2-(methylamino)-2-phenylethyl]pyrrolidin-3-ol;dihydrochloride
CID 23594216
N-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]-9-methylxanthene-9-carboxamide
CID 57290515
1-[3-(4-chlorophenyl)-3-hydroxypropyl]pyrrolidin-3-ol
CID 55131757

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]butanamide?
The IUPAC name of 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]butanamide (CID 57060034) is 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]butanamide.
What is the SMILES notation for 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]butanamide?
The canonical SMILES for 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]butanamide is CCC(C(=O)N[C@H](CN1CCC(O)C1)c1ccc(O)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]butanamide?
The InChIKey is HHMQIFWCKFHQOZ-FXDYGKIASA-N. The full InChI is InChI=1S/C28H30Cl2N2O3/c1-2-28(20-5-9-22(29)10-6-20,21-7-11-23(30)12-8-21)27(35)31-26(18-32-16-15-25(34)17-32)19-3-13-24(33)14-4-19/h3-14,25-26,33-34H,2,15-18H2,1H3,(H,31,35)/t25?,26-/m1/s1.
What are the key properties of 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]butanamide?
2,2-bis(4-chlorophenyl)-N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]butanamide has a molecular weight of 513.47 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-chlorophenyl)-N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]butanamide is sourced from PubChem (CID 57060034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).