N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]acetamide

C22H25ClF3N5O3S — CID 4835040

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H25ClF3N5O3S/c23-19-5-3-16(13-18(19)22(24,25)26)28-21(32)15-29-9-11-30(12-10-29)20-6-4-17(14-27-20)35(33,34)31-7-1-2-8-31/h3-6,13-14H,1-2,7-12,15H2,(H,28,32)
InChIKeyPRHORDNQEQSZSD-UHFFFAOYSA-N
MW531.99 g/mol
LogP3.30
Rot. Bonds6

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]acetamide (PubChem CID 4835040) has the molecular formula C22H25ClF3N5O3S and a molecular weight of 531.99 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]acetamide
PubChem CID4835040
Molecular FormulaC22H25ClF3N5O3S
Molecular Weight531.99 g/mol
Exact Mass531.13
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H25ClF3N5O3S/c23-19-5-3-16(13-18(19)22(24,25)26)28-21(32)15-29-9-11-30(12-10-29)20-6-4-17(14-27-20)35(33,34)31-7-1-2-8-31/h3-6,13-14H,1-2,7-12,15H2,(H,28,32)
InChIKeyPRHORDNQEQSZSD-UHFFFAOYSA-N
XLogP3.30
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.99
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]acetamide (CID 4835040) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]acetamide is O=C(CN1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]acetamide?
The InChIKey is PRHORDNQEQSZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N5O3S/c23-19-5-3-16(13-18(19)22(24,25)26)28-21(32)15-29-9-11-30(12-10-29)20-6-4-17(14-27-20)35(33,34)31-7-1-2-8-31/h3-6,13-14H,1-2,7-12,15H2,(H,28,32).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]acetamide has a molecular weight of 531.99 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 4835040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).