2-[1-methylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroethyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile

C22H29F3N4O2S — CID 159145729

IUPAC2-[1-methylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroethyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CC(CC#N)(N2CCC(N(CC(F)(F)F)[C@@H]3C[C@H]3c3ccccc3)CC2)C1
InChIInChI=1S/C22H29F3N4O2S/c1-32(30,31)28-14-21(15-28,9-10-26)27-11-7-18(8-12-27)29(16-22(23,24)25)20-13-19(20)17-5-3-2-4-6-17/h2-6,18-20H,7-9,11-16H2,1H3/t19-,20+/m0/s1
InChIKeyKIQPEWWCQGRXNX-VQTJNVASSA-N
MW470.56 g/mol
LogP2.80
Rot. Bonds7

About 2-[1-methylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroethyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile

2-[1-methylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroethyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 159145729) has the molecular formula C22H29F3N4O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is 2-[1-methylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroethyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-methylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroethyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID159145729
Molecular FormulaC22H29F3N4O2S
Molecular Weight470.56 g/mol
Exact Mass470.20
IUPAC Name2-[1-methylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroethyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CC(CC#N)(N2CCC(N(CC(F)(F)F)[C@@H]3C[C@H]3c3ccccc3)CC2)C1
InChIInChI=1S/C22H29F3N4O2S/c1-32(30,31)28-14-21(15-28,9-10-26)27-11-7-18(8-12-27)29(16-22(23,24)25)20-13-19(20)17-5-3-2-4-6-17/h2-6,18-20H,7-9,11-16H2,1H3/t19-,20+/m0/s1
InChIKeyKIQPEWWCQGRXNX-VQTJNVASSA-N
XLogP2.80
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US9994546, Example 102
CID 118297864
US9994546, Example 101
CID 118297947
US9994546, Example 9
CID 118292328
US9994546, Example 31
CID 118292442
US9994546, Example 20
CID 118292449
US9994546, Example 65
CID 118297847
US9994546, Example 64
CID 118297848
US9994546, Example 63
CID 118297902
US9994546, Example 58
CID 118297916
US9994546, Example 62
CID 118297922
(1S,5R)-6-methylsulfonyl-7-phenyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 71759279
(1R,5S)-3-methylsulfonyl-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 71760076

Frequently Asked Questions

What is the IUPAC name of 2-[1-methylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroethyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-methylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroethyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 159145729) is 2-[1-methylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroethyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-methylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroethyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-methylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroethyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is CS(=O)(=O)N1CC(CC#N)(N2CCC(N(CC(F)(F)F)[C@@H]3C[C@H]3c3ccccc3)CC2)C1.
What is the InChIKey of 2-[1-methylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroethyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is KIQPEWWCQGRXNX-VQTJNVASSA-N. The full InChI is InChI=1S/C22H29F3N4O2S/c1-32(30,31)28-14-21(15-28,9-10-26)27-11-7-18(8-12-27)29(16-22(23,24)25)20-13-19(20)17-5-3-2-4-6-17/h2-6,18-20H,7-9,11-16H2,1H3/t19-,20+/m0/s1.
What are the key properties of 2-[1-methylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroethyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-methylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroethyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 470.56 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methylsulfonyl-3-[4-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroethyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 159145729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).