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

C31H50F2N4O — CID 10098568

IUPAC[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(diethylamino)ethyl]piperazin-1-yl]methanone
SMILESCCN(CC)CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C31H50F2N4O/c1-6-34(7-2)22-29(23-11-9-8-10-12-23)35-15-17-36(18-16-35)30(38)27-21-37(31(3,4)5)20-26(27)25-14-13-24(32)19-28(25)33/h13-14,19,23,26-27,29H,6-12,15-18,20-22H2,1-5H3/t26-,27+,29?/m0/s1
InChIKeyTYSIODYUHDFTRK-ZDCXKQOISA-N
MW532.76 g/mol
LogP5.21
Rot. Bonds8

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

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(diethylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 10098568) has the molecular formula C31H50F2N4O and a molecular weight of 532.76 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(diethylamino)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-(diethylamino)ethyl]piperazin-1-yl]methanone
PubChem CID10098568
Molecular FormulaC31H50F2N4O
Molecular Weight532.76 g/mol
Exact Mass532.40
IUPAC Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(diethylamino)ethyl]piperazin-1-yl]methanone
SMILESCCN(CC)CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C31H50F2N4O/c1-6-34(7-2)22-29(23-11-9-8-10-12-23)35-15-17-36(18-16-35)30(38)27-21-37(31(3,4)5)20-26(27)25-14-13-24(32)19-28(25)33/h13-14,19,23,26-27,29H,6-12,15-18,20-22H2,1-5H3/t26-,27+,29?/m0/s1
InChIKeyTYSIODYUHDFTRK-ZDCXKQOISA-N
XLogP5.21
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.76
LogP ≤ 55.21
H-Bond Donors ≤ 50
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-(diethylamino)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-(diethylamino)ethyl]piperazin-1-yl]methanone (CID 10098568) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(diethylamino)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-(diethylamino)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-(diethylamino)ethyl]piperazin-1-yl]methanone is CCN(CC)CC(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-(diethylamino)ethyl]piperazin-1-yl]methanone?
The InChIKey is TYSIODYUHDFTRK-ZDCXKQOISA-N. The full InChI is InChI=1S/C31H50F2N4O/c1-6-34(7-2)22-29(23-11-9-8-10-12-23)35-15-17-36(18-16-35)30(38)27-21-37(31(3,4)5)20-26(27)25-14-13-24(32)19-28(25)33/h13-14,19,23,26-27,29H,6-12,15-18,20-22H2,1-5H3/t26-,27+,29?/m0/s1.
What are the key properties of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(diethylamino)ethyl]piperazin-1-yl]methanone?
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(diethylamino)ethyl]piperazin-1-yl]methanone has a molecular weight of 532.76 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 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-(diethylamino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 10098568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).