[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone

C30H48F2N4O — CID 10098133

IUPAC[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone
SMILESCC(C)NCC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C30H48F2N4O/c1-21(2)33-18-28(22-9-7-6-8-10-22)34-13-15-35(16-14-34)29(37)26-20-36(30(3,4)5)19-25(26)24-12-11-23(31)17-27(24)32/h11-12,17,21-22,25-26,28,33H,6-10,13-16,18-20H2,1-5H3/t25-,26+,28?/m0/s1
InChIKeyFVKCEDJRQYZWOJ-VEPNZUSMSA-N
MW518.74 g/mol
LogP4.87
Rot. Bonds7

About [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 10098133) has the molecular formula C30H48F2N4O and a molecular weight of 518.74 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone
PubChem CID10098133
Molecular FormulaC30H48F2N4O
Molecular Weight518.74 g/mol
Exact Mass518.38
IUPAC Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone
SMILESCC(C)NCC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C30H48F2N4O/c1-21(2)33-18-28(22-9-7-6-8-10-22)34-13-15-35(16-14-34)29(37)26-20-36(30(3,4)5)19-25(26)24-12-11-23(31)17-27(24)32/h11-12,17,21-22,25-26,28,33H,6-10,13-16,18-20H2,1-5H3/t25-,26+,28?/m0/s1
InChIKeyFVKCEDJRQYZWOJ-VEPNZUSMSA-N
XLogP4.87
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.74
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone (CID 10098133) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone is CC(C)NCC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.
What is the InChIKey of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone?
The InChIKey is FVKCEDJRQYZWOJ-VEPNZUSMSA-N. The full InChI is InChI=1S/C30H48F2N4O/c1-21(2)33-18-28(22-9-7-6-8-10-22)34-13-15-35(16-14-34)29(37)26-20-36(30(3,4)5)19-25(26)24-12-11-23(31)17-27(24)32/h11-12,17,21-22,25-26,28,33H,6-10,13-16,18-20H2,1-5H3/t25-,26+,28?/m0/s1.
What are the key properties of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone?
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone has a molecular weight of 518.74 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 10098133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).