4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide

C26H29ClF2N2O4S — CID 118111454

IUPAC4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OC[C@H]2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F
InChIInChI=1S/C26H29ClF2N2O4S/c27-23-10-19(28)6-5-18(23)14-31-9-1-2-16(13-31)15-35-25-12-24(29)22(11-21(25)17-3-4-17)26(32)30-36(33,34)20-7-8-20/h5-6,10-12,16-17,20H,1-4,7-9,13-15H2,(H,30,32)/t16-/m0/s1
InChIKeyRJJRKJYXPONNFC-INIZCTEOSA-N
MW539.04 g/mol
LogP5.01
Rot. Bonds9

About 4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide

4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide (PubChem CID 118111454) has the molecular formula C26H29ClF2N2O4S and a molecular weight of 539.04 g/mol. Its IUPAC name is 4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
PubChem CID118111454
Molecular FormulaC26H29ClF2N2O4S
Molecular Weight539.04 g/mol
Exact Mass538.15
IUPAC Name4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OC[C@H]2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F
InChIInChI=1S/C26H29ClF2N2O4S/c27-23-10-19(28)6-5-18(23)14-31-9-1-2-16(13-31)15-35-25-12-24(29)22(11-21(25)17-3-4-17)26(32)30-36(33,34)20-7-8-20/h5-6,10-12,16-17,20H,1-4,7-9,13-15H2,(H,30,32)/t16-/m0/s1
InChIKeyRJJRKJYXPONNFC-INIZCTEOSA-N
XLogP5.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.04
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The IUPAC name of 4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide (CID 118111454) is 4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide.
What is the SMILES notation for 4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The canonical SMILES for 4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide is O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OC[C@H]2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F.
What is the InChIKey of 4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The InChIKey is RJJRKJYXPONNFC-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29ClF2N2O4S/c27-23-10-19(28)6-5-18(23)14-31-9-1-2-16(13-31)15-35-25-12-24(29)22(11-21(25)17-3-4-17)26(32)30-36(33,34)20-7-8-20/h5-6,10-12,16-17,20H,1-4,7-9,13-15H2,(H,30,32)/t16-/m0/s1.
What are the key properties of 4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide has a molecular weight of 539.04 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide is sourced from PubChem (CID 118111454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).