1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C25H28ClF3N4O5S — CID 156781999

IUPAC1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2N2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C25H28ClF3N4O5S/c26-17-4-5-19(32-11-6-16(7-12-32)25(27,28)29)20(14-17)38-24(9-10-24)23(35)31-39(36,37)22-3-1-2-21(30-22)33-13-8-18(34)15-33/h1-5,14,16,18,34H,6-13,15H2,(H,31,35)/t18-/m0/s1
InChIKeyQYJGBAOIKXYQHW-SFHVURJKSA-N
MW589.04 g/mol
LogP3.50
Rot. Bonds7

About 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 156781999) has the molecular formula C25H28ClF3N4O5S and a molecular weight of 589.04 g/mol. Its IUPAC name is 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
PubChem CID156781999
Molecular FormulaC25H28ClF3N4O5S
Molecular Weight589.04 g/mol
Exact Mass588.14
IUPAC Name1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2N2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C25H28ClF3N4O5S/c26-17-4-5-19(32-11-6-16(7-12-32)25(27,28)29)20(14-17)38-24(9-10-24)23(35)31-39(36,37)22-3-1-2-21(30-22)33-13-8-18(34)15-33/h1-5,14,16,18,34H,6-13,15H2,(H,31,35)/t18-/m0/s1
InChIKeyQYJGBAOIKXYQHW-SFHVURJKSA-N
XLogP3.50
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.04
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 156781999) is 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is O=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2N2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The InChIKey is QYJGBAOIKXYQHW-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28ClF3N4O5S/c26-17-4-5-19(32-11-6-16(7-12-32)25(27,28)29)20(14-17)38-24(9-10-24)23(35)31-39(36,37)22-3-1-2-21(30-22)33-13-8-18(34)15-33/h1-5,14,16,18,34H,6-13,15H2,(H,31,35)/t18-/m0/s1.
What are the key properties of 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 589.04 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156781999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).