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

C32H42Cl2FN3O2 — CID 71121988

IUPACN-[1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide
SMILESCCC(NC(C)=O)c1cc(C)c(Cl)cc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C32H42Cl2FN3O2/c1-7-30(36-20(3)39)25-14-19(2)28(34)16-24(25)21-10-12-37(13-11-21)31(40)27-18-38(32(4,5)6)17-26(27)23-9-8-22(33)15-29(23)35/h8-9,14-16,21,26-27,30H,7,10-13,17-18H2,1-6H3,(H,36,39)/t26-,27?,30?/m0/s1
InChIKeyJVKUTJCVSSYZTP-WSEDSVFCSA-N
MW590.61 g/mol
LogP7.25
Rot. Bonds6

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

N-[1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide (PubChem CID 71121988) has the molecular formula C32H42Cl2FN3O2 and a molecular weight of 590.61 g/mol. Its IUPAC name is N-[1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide
PubChem CID71121988
Molecular FormulaC32H42Cl2FN3O2
Molecular Weight590.61 g/mol
Exact Mass589.26
IUPAC NameN-[1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide
SMILESCCC(NC(C)=O)c1cc(C)c(Cl)cc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C32H42Cl2FN3O2/c1-7-30(36-20(3)39)25-14-19(2)28(34)16-24(25)21-10-12-37(13-11-21)31(40)27-18-38(32(4,5)6)17-26(27)23-9-8-22(33)15-29(23)35/h8-9,14-16,21,26-27,30H,7,10-13,17-18H2,1-6H3,(H,36,39)/t26-,27?,30?/m0/s1
InChIKeyJVKUTJCVSSYZTP-WSEDSVFCSA-N
XLogP7.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide?
The IUPAC name of N-[1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide (CID 71121988) is N-[1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide.
What is the SMILES notation for N-[1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide?
The canonical SMILES for N-[1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide is CCC(NC(C)=O)c1cc(C)c(Cl)cc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2F)CC1.
What is the InChIKey of N-[1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide?
The InChIKey is JVKUTJCVSSYZTP-WSEDSVFCSA-N. The full InChI is InChI=1S/C32H42Cl2FN3O2/c1-7-30(36-20(3)39)25-14-19(2)28(34)16-24(25)21-10-12-37(13-11-21)31(40)27-18-38(32(4,5)6)17-26(27)23-9-8-22(33)15-29(23)35/h8-9,14-16,21,26-27,30H,7,10-13,17-18H2,1-6H3,(H,36,39)/t26-,27?,30?/m0/s1.
What are the key properties of N-[1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide?
N-[1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide has a molecular weight of 590.61 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[1-[(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide is sourced from PubChem (CID 71121988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).