N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide

C35H53F2N5O3 — CID 46236030

IUPACN-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
SMILESCC(=O)N(C1CCC(C)(C)CC1)[C@H]1C[C@@H](C(=O)N2CCN(C)CC2)N(C(=O)[C@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C1
InChIInChI=1S/C35H53F2N5O3/c1-23(43)42(25-10-12-35(5,6)13-11-25)26-19-31(33(45)39-16-14-38(7)15-17-39)41(20-26)32(44)29-22-40(34(2,3)4)21-28(29)27-9-8-24(36)18-30(27)37/h8-9,18,25-26,28-29,31H,10-17,19-22H2,1-7H3/t26-,28-,29-,31-/m0/s1
InChIKeyVLXWOTWTGKCQHT-MBPHXRIUSA-N
MW629.84 g/mol
LogP4.34
Rot. Bonds5

About N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide

N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide (PubChem CID 46236030) has the molecular formula C35H53F2N5O3 and a molecular weight of 629.84 g/mol. Its IUPAC name is N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide.

Molecular Properties

Compound NameN-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
PubChem CID46236030
Molecular FormulaC35H53F2N5O3
Molecular Weight629.84 g/mol
Exact Mass629.41
IUPAC NameN-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
SMILESCC(=O)N(C1CCC(C)(C)CC1)[C@H]1C[C@@H](C(=O)N2CCN(C)CC2)N(C(=O)[C@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C1
InChIInChI=1S/C35H53F2N5O3/c1-23(43)42(25-10-12-35(5,6)13-11-25)26-19-31(33(45)39-16-14-38(7)15-17-39)41(20-26)32(44)29-22-40(34(2,3)4)21-28(29)27-9-8-24(36)18-30(27)37/h8-9,18,25-26,28-29,31H,10-17,19-22H2,1-7H3/t26-,28-,29-,31-/m0/s1
InChIKeyVLXWOTWTGKCQHT-MBPHXRIUSA-N
XLogP4.34
TPSA67.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.84
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide?
The IUPAC name of N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide (CID 46236030) is N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide.
What is the SMILES notation for N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide?
The canonical SMILES for N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide is CC(=O)N(C1CCC(C)(C)CC1)[C@H]1C[C@@H](C(=O)N2CCN(C)CC2)N(C(=O)[C@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C1.
What is the InChIKey of N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide?
The InChIKey is VLXWOTWTGKCQHT-MBPHXRIUSA-N. The full InChI is InChI=1S/C35H53F2N5O3/c1-23(43)42(25-10-12-35(5,6)13-11-25)26-19-31(33(45)39-16-14-38(7)15-17-39)41(20-26)32(44)29-22-40(34(2,3)4)21-28(29)27-9-8-24(36)18-30(27)37/h8-9,18,25-26,28-29,31H,10-17,19-22H2,1-7H3/t26-,28-,29-,31-/m0/s1.
What are the key properties of N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide?
N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide has a molecular weight of 629.84 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide is sourced from PubChem (CID 46236030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).