N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide

C24H23ClFN3O2S — CID 58554280

IUPACN-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
SMILESO=C(Nc1ncc(C(c2ccccc2Cl)N2CC[C@@H](O)C2)s1)C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H23ClFN3O2S/c25-19-4-2-1-3-18(19)21(29-12-9-17(30)14-29)20-13-27-23(32-20)28-22(31)24(10-11-24)15-5-7-16(26)8-6-15/h1-8,13,17,21,30H,9-12,14H2,(H,27,28,31)/t17-,21?/m1/s1
InChIKeyQRTUMDNTBDLRDA-OQHSHRKDSA-N
MW471.99 g/mol
LogP4.76
Rot. Bonds6

About N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide

N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 58554280) has the molecular formula C24H23ClFN3O2S and a molecular weight of 471.99 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
PubChem CID58554280
Molecular FormulaC24H23ClFN3O2S
Molecular Weight471.99 g/mol
Exact Mass471.12
IUPAC NameN-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
SMILESO=C(Nc1ncc(C(c2ccccc2Cl)N2CC[C@@H](O)C2)s1)C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H23ClFN3O2S/c25-19-4-2-1-3-18(19)21(29-12-9-17(30)14-29)20-13-27-23(32-20)28-22(31)24(10-11-24)15-5-7-16(26)8-6-15/h1-8,13,17,21,30H,9-12,14H2,(H,27,28,31)/t17-,21?/m1/s1
InChIKeyQRTUMDNTBDLRDA-OQHSHRKDSA-N
XLogP4.76
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide (CID 58554280) is N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide is O=C(Nc1ncc(C(c2ccccc2Cl)N2CC[C@@H](O)C2)s1)C1(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is QRTUMDNTBDLRDA-OQHSHRKDSA-N. The full InChI is InChI=1S/C24H23ClFN3O2S/c25-19-4-2-1-3-18(19)21(29-12-9-17(30)14-29)20-13-27-23(32-20)28-22(31)24(10-11-24)15-5-7-16(26)8-6-15/h1-8,13,17,21,30H,9-12,14H2,(H,27,28,31)/t17-,21?/m1/s1.
What are the key properties of N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide?
N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 471.99 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 58554280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).