N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylacetamide

C32H50F2N4O2 — CID 10257242

IUPACN-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylacetamide
SMILESCC(=O)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(C)C
InChIInChI=1S/C32H50F2N4O2/c1-22(2)38(23(3)39)21-30(24-10-8-7-9-11-24)35-14-16-36(17-15-35)31(40)28-20-37(32(4,5)6)19-27(28)26-13-12-25(33)18-29(26)34/h12-13,18,22,24,27-28,30H,7-11,14-17,19-21H2,1-6H3/t27-,28+,30?/m0/s1
InChIKeyHQPISMGZXLHBTG-VXLAJHQFSA-N
MW560.77 g/mol
LogP5.13
Rot. Bonds7

About N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylacetamide

N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylacetamide (PubChem CID 10257242) has the molecular formula C32H50F2N4O2 and a molecular weight of 560.77 g/mol. Its IUPAC name is N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylacetamide
PubChem CID10257242
Molecular FormulaC32H50F2N4O2
Molecular Weight560.77 g/mol
Exact Mass560.39
IUPAC NameN-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylacetamide
SMILESCC(=O)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(C)C
InChIInChI=1S/C32H50F2N4O2/c1-22(2)38(23(3)39)21-30(24-10-8-7-9-11-24)35-14-16-36(17-15-35)31(40)28-20-37(32(4,5)6)19-27(28)26-13-12-25(33)18-29(26)34/h12-13,18,22,24,27-28,30H,7-11,14-17,19-21H2,1-6H3/t27-,28+,30?/m0/s1
InChIKeyHQPISMGZXLHBTG-VXLAJHQFSA-N
XLogP5.13
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylacetamide?
The IUPAC name of N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylacetamide (CID 10257242) is N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylacetamide?
The canonical SMILES for N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylacetamide is CC(=O)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)C(C)C.
What is the InChIKey of N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylacetamide?
The InChIKey is HQPISMGZXLHBTG-VXLAJHQFSA-N. The full InChI is InChI=1S/C32H50F2N4O2/c1-22(2)38(23(3)39)21-30(24-10-8-7-9-11-24)35-14-16-36(17-15-35)31(40)28-20-37(32(4,5)6)19-27(28)26-13-12-25(33)18-29(26)34/h12-13,18,22,24,27-28,30H,7-11,14-17,19-21H2,1-6H3/t27-,28+,30?/m0/s1.
What are the key properties of N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylacetamide?
N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylacetamide has a molecular weight of 560.77 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 10257242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).