5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide

C27H31Cl2FN2O4S — CID 91799679

IUPAC5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide
SMILESCC(C)(c1cc(Cl)cc(Cl)c1)N1CCC[C@@H](Oc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)C1
InChIInChI=1S/C27H31Cl2FN2O4S/c1-27(2,17-10-18(28)12-19(29)11-17)32-9-3-4-20(15-32)36-25-14-24(30)23(13-22(25)16-5-6-16)26(33)31-37(34,35)21-7-8-21/h10-14,16,20-21H,3-9,15H2,1-2H3,(H,31,33)/t20-/m1/s1
InChIKeyOCNOGKDYKRVBCZ-HXUWFJFHSA-N
MW569.53 g/mol
LogP6.01
Rot. Bonds8

About 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide

5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide (PubChem CID 91799679) has the molecular formula C27H31Cl2FN2O4S and a molecular weight of 569.53 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide
PubChem CID91799679
Molecular FormulaC27H31Cl2FN2O4S
Molecular Weight569.53 g/mol
Exact Mass568.14
IUPAC Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide
SMILESCC(C)(c1cc(Cl)cc(Cl)c1)N1CCC[C@@H](Oc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)C1
InChIInChI=1S/C27H31Cl2FN2O4S/c1-27(2,17-10-18(28)12-19(29)11-17)32-9-3-4-20(15-32)36-25-14-24(30)23(13-22(25)16-5-6-16)26(33)31-37(34,35)21-7-8-21/h10-14,16,20-21H,3-9,15H2,1-2H3,(H,31,33)/t20-/m1/s1
InChIKeyOCNOGKDYKRVBCZ-HXUWFJFHSA-N
XLogP6.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.53
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide (CID 91799679) is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide is CC(C)(c1cc(Cl)cc(Cl)c1)N1CCC[C@@H](Oc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)C1.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide?
The InChIKey is OCNOGKDYKRVBCZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31Cl2FN2O4S/c1-27(2,17-10-18(28)12-19(29)11-17)32-9-3-4-20(15-32)36-25-14-24(30)23(13-22(25)16-5-6-16)26(33)31-37(34,35)21-7-8-21/h10-14,16,20-21H,3-9,15H2,1-2H3,(H,31,33)/t20-/m1/s1.
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide?
5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide has a molecular weight of 569.53 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide is sourced from PubChem (CID 91799679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).