(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxamide

C29H35Cl2F2N3O3 — CID 45138055

IUPAC(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxamide
SMILESCC(C)C(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C29H35Cl2F2N3O3/c1-16(2)28(3,4)13-23-29(15-34,20-9-8-17(30)12-22(20)32)24(19-6-5-7-21(31)25(19)33)26(36-23)27(39)35-11-10-18(38)14-37/h5-9,12,16,18,23-24,26,36-38H,10-11,13-14H2,1-4H3,(H,35,39)/t18-,23+,24+,26-,29+/m1/s1
InChIKeyVQFHDHUZVMNIIB-ZZHIBBFKSA-N
MW582.52 g/mol
LogP5.09
Rot. Bonds10

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxamide (PubChem CID 45138055) has the molecular formula C29H35Cl2F2N3O3 and a molecular weight of 582.52 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxamide
PubChem CID45138055
Molecular FormulaC29H35Cl2F2N3O3
Molecular Weight582.52 g/mol
Exact Mass581.20
IUPAC Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxamide
SMILESCC(C)C(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C29H35Cl2F2N3O3/c1-16(2)28(3,4)13-23-29(15-34,20-9-8-17(30)12-22(20)32)24(19-6-5-7-21(31)25(19)33)26(36-23)27(39)35-11-10-18(38)14-37/h5-9,12,16,18,23-24,26,36-38H,10-11,13-14H2,1-4H3,(H,35,39)/t18-,23+,24+,26-,29+/m1/s1
InChIKeyVQFHDHUZVMNIIB-ZZHIBBFKSA-N
XLogP5.09
TPSA105.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.52
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxamide (CID 45138055) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxamide is CC(C)C(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxamide?
The InChIKey is VQFHDHUZVMNIIB-ZZHIBBFKSA-N. The full InChI is InChI=1S/C29H35Cl2F2N3O3/c1-16(2)28(3,4)13-23-29(15-34,20-9-8-17(30)12-22(20)32)24(19-6-5-7-21(31)25(19)33)26(36-23)27(39)35-11-10-18(38)14-37/h5-9,12,16,18,23-24,26,36-38H,10-11,13-14H2,1-4H3,(H,35,39)/t18-,23+,24+,26-,29+/m1/s1.
What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxamide?
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxamide has a molecular weight of 582.52 g/mol, XLogP of 5.09, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45138055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).