N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2-chloro-4-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide

C31H40Cl2FN3O2 — CID 16725558

IUPACN-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2-chloro-4-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
SMILESCC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C31H40Cl2FN3O2/c1-6-29(35-19(2)38)25-15-21(32)7-9-23(25)20-11-13-36(14-12-20)30(39)27-18-37(31(3,4)5)17-26(27)24-10-8-22(34)16-28(24)33/h7-10,15-16,20,26-27,29H,6,11-14,17-18H2,1-5H3,(H,35,38)/t26-,27+,29-/m0/s1
InChIKeyWIYYBZMEWSJCLO-GKRYNVPLSA-N
MW576.58 g/mol
LogP6.94
Rot. Bonds6

About N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2-chloro-4-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide

N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2-chloro-4-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide (PubChem CID 16725558) has the molecular formula C31H40Cl2FN3O2 and a molecular weight of 576.58 g/mol. Its IUPAC name is N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2-chloro-4-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2-chloro-4-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
PubChem CID16725558
Molecular FormulaC31H40Cl2FN3O2
Molecular Weight576.58 g/mol
Exact Mass575.25
IUPAC NameN-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2-chloro-4-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
SMILESCC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C31H40Cl2FN3O2/c1-6-29(35-19(2)38)25-15-21(32)7-9-23(25)20-11-13-36(14-12-20)30(39)27-18-37(31(3,4)5)17-26(27)24-10-8-22(34)16-28(24)33/h7-10,15-16,20,26-27,29H,6,11-14,17-18H2,1-5H3,(H,35,38)/t26-,27+,29-/m0/s1
InChIKeyWIYYBZMEWSJCLO-GKRYNVPLSA-N
XLogP6.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2-chloro-4-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide?
The IUPAC name of N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2-chloro-4-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide (CID 16725558) is N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2-chloro-4-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2-chloro-4-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide?
The canonical SMILES for N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2-chloro-4-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide is CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2Cl)CC1.
What is the InChIKey of N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2-chloro-4-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide?
The InChIKey is WIYYBZMEWSJCLO-GKRYNVPLSA-N. The full InChI is InChI=1S/C31H40Cl2FN3O2/c1-6-29(35-19(2)38)25-15-21(32)7-9-23(25)20-11-13-36(14-12-20)30(39)27-18-37(31(3,4)5)17-26(27)24-10-8-22(34)16-28(24)33/h7-10,15-16,20,26-27,29H,6,11-14,17-18H2,1-5H3,(H,35,38)/t26-,27+,29-/m0/s1.
What are the key properties of N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2-chloro-4-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide?
N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2-chloro-4-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide has a molecular weight of 576.58 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2-chloro-4-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide is sourced from PubChem (CID 16725558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).