tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate

C38H44ClF2N5O5S — CID 135175432

IUPACtert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)C(NS(=O)(=O)c2ccc3c(cnn3CC3CCCC3)c2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C38H44ClF2N5O5S/c1-37(2,3)51-36(48)43-31-18-20-45(21-19-31)35(47)34(38(40,41)29-12-8-26(9-13-29)27-10-14-30(39)15-11-27)44-52(49,50)32-16-17-33-28(22-32)23-42-46(33)24-25-6-4-5-7-25/h8-17,22-23,25,31,34,44H,4-7,18-21,24H2,1-3H3,(H,43,48)
InChIKeyCEFGHRQBRYIKGQ-UHFFFAOYSA-N
MW756.32 g/mol
LogP7.50
Rot. Bonds10

About tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate (PubChem CID 135175432) has the molecular formula C38H44ClF2N5O5S and a molecular weight of 756.32 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
PubChem CID135175432
Molecular FormulaC38H44ClF2N5O5S
Molecular Weight756.32 g/mol
Exact Mass755.27
IUPAC Nametert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)C(NS(=O)(=O)c2ccc3c(cnn3CC3CCCC3)c2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C38H44ClF2N5O5S/c1-37(2,3)51-36(48)43-31-18-20-45(21-19-31)35(47)34(38(40,41)29-12-8-26(9-13-29)27-10-14-30(39)15-11-27)44-52(49,50)32-16-17-33-28(22-32)23-42-46(33)24-25-6-4-5-7-25/h8-17,22-23,25,31,34,44H,4-7,18-21,24H2,1-3H3,(H,43,48)
InChIKeyCEFGHRQBRYIKGQ-UHFFFAOYSA-N
XLogP7.50
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.32
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate (CID 135175432) is tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)C(NS(=O)(=O)c2ccc3c(cnn3CC3CCCC3)c2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
The InChIKey is CEFGHRQBRYIKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClF2N5O5S/c1-37(2,3)51-36(48)43-31-18-20-45(21-19-31)35(47)34(38(40,41)29-12-8-26(9-13-29)27-10-14-30(39)15-11-27)44-52(49,50)32-16-17-33-28(22-32)23-42-46(33)24-25-6-4-5-7-25/h8-17,22-23,25,31,34,44H,4-7,18-21,24H2,1-3H3,(H,43,48).
What are the key properties of tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate has a molecular weight of 756.32 g/mol, XLogP of 7.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 135175432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).