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

C33H54F2N4O — CID 11757528

IUPAC[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(dipropylamino)ethyl]piperazin-1-yl]methanone
SMILESCCCN(CCC)CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C33H54F2N4O/c1-6-15-36(16-7-2)24-31(25-11-9-8-10-12-25)37-17-19-38(20-18-37)32(40)29-23-39(33(3,4)5)22-28(29)27-14-13-26(34)21-30(27)35/h13-14,21,25,28-29,31H,6-12,15-20,22-24H2,1-5H3/t28-,29+,31?/m0/s1
InChIKeyWPFJNBQSGBXUAA-SECPYKCTSA-N
MW560.82 g/mol
LogP5.99
Rot. Bonds10

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

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(dipropylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 11757528) has the molecular formula C33H54F2N4O and a molecular weight of 560.82 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(dipropylamino)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-(dipropylamino)ethyl]piperazin-1-yl]methanone
PubChem CID11757528
Molecular FormulaC33H54F2N4O
Molecular Weight560.82 g/mol
Exact Mass560.43
IUPAC Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(dipropylamino)ethyl]piperazin-1-yl]methanone
SMILESCCCN(CCC)CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C33H54F2N4O/c1-6-15-36(16-7-2)24-31(25-11-9-8-10-12-25)37-17-19-38(20-18-37)32(40)29-23-39(33(3,4)5)22-28(29)27-14-13-26(34)21-30(27)35/h13-14,21,25,28-29,31H,6-12,15-20,22-24H2,1-5H3/t28-,29+,31?/m0/s1
InChIKeyWPFJNBQSGBXUAA-SECPYKCTSA-N
XLogP5.99
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 55.99
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-(dipropylamino)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-(dipropylamino)ethyl]piperazin-1-yl]methanone (CID 11757528) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(dipropylamino)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-(dipropylamino)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-(dipropylamino)ethyl]piperazin-1-yl]methanone is CCCN(CCC)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-(dipropylamino)ethyl]piperazin-1-yl]methanone?
The InChIKey is WPFJNBQSGBXUAA-SECPYKCTSA-N. The full InChI is InChI=1S/C33H54F2N4O/c1-6-15-36(16-7-2)24-31(25-11-9-8-10-12-25)37-17-19-38(20-18-37)32(40)29-23-39(33(3,4)5)22-28(29)27-14-13-26(34)21-30(27)35/h13-14,21,25,28-29,31H,6-12,15-20,22-24H2,1-5H3/t28-,29+,31?/m0/s1.
What are the key properties of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(dipropylamino)ethyl]piperazin-1-yl]methanone?
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(dipropylamino)ethyl]piperazin-1-yl]methanone has a molecular weight of 560.82 g/mol, XLogP of 5.99, 10 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-(dipropylamino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11757528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).