(2S)-4-[4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]bicyclo[3.1.1]heptane-2-carbonitrile

C27H29F3N4O2 — CID 176922843

IUPAC(2S)-4-[4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]bicyclo[3.1.1]heptane-2-carbonitrile
SMILESCOc1ccncc1N(c1ccc(C(F)(F)F)cc1)C1CCN(C(=O)C2C[C@H](C#N)C3CC2C3)CC1
InChIInChI=1S/C27H29F3N4O2/c1-36-25-6-9-32-16-24(25)34(21-4-2-20(3-5-21)27(28,29)30)22-7-10-33(11-8-22)26(35)23-14-19(15-31)17-12-18(23)13-17/h2-6,9,16-19,22-23H,7-8,10-14H2,1H3/t17?,18?,19-,23?/m1/s1
InChIKeyLSDYEPNDAMXQGK-GBQJXCODSA-N
MW498.55 g/mol
LogP5.42
Rot. Bonds5

About (2S)-4-[4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]bicyclo[3.1.1]heptane-2-carbonitrile

(2S)-4-[4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]bicyclo[3.1.1]heptane-2-carbonitrile (PubChem CID 176922843) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is (2S)-4-[4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]bicyclo[3.1.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4-[4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]bicyclo[3.1.1]heptane-2-carbonitrile
PubChem CID176922843
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC Name(2S)-4-[4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]bicyclo[3.1.1]heptane-2-carbonitrile
SMILESCOc1ccncc1N(c1ccc(C(F)(F)F)cc1)C1CCN(C(=O)C2C[C@H](C#N)C3CC2C3)CC1
InChIInChI=1S/C27H29F3N4O2/c1-36-25-6-9-32-16-24(25)34(21-4-2-20(3-5-21)27(28,29)30)22-7-10-33(11-8-22)26(35)23-14-19(15-31)17-12-18(23)13-17/h2-6,9,16-19,22-23H,7-8,10-14H2,1H3/t17?,18?,19-,23?/m1/s1
InChIKeyLSDYEPNDAMXQGK-GBQJXCODSA-N
XLogP5.42
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]bicyclo[3.1.1]heptane-2-carbonitrile?
The IUPAC name of (2S)-4-[4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]bicyclo[3.1.1]heptane-2-carbonitrile (CID 176922843) is (2S)-4-[4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]bicyclo[3.1.1]heptane-2-carbonitrile.
What is the SMILES notation for (2S)-4-[4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]bicyclo[3.1.1]heptane-2-carbonitrile?
The canonical SMILES for (2S)-4-[4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]bicyclo[3.1.1]heptane-2-carbonitrile is COc1ccncc1N(c1ccc(C(F)(F)F)cc1)C1CCN(C(=O)C2C[C@H](C#N)C3CC2C3)CC1.
What is the InChIKey of (2S)-4-[4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]bicyclo[3.1.1]heptane-2-carbonitrile?
The InChIKey is LSDYEPNDAMXQGK-GBQJXCODSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-36-25-6-9-32-16-24(25)34(21-4-2-20(3-5-21)27(28,29)30)22-7-10-33(11-8-22)26(35)23-14-19(15-31)17-12-18(23)13-17/h2-6,9,16-19,22-23H,7-8,10-14H2,1H3/t17?,18?,19-,23?/m1/s1.
What are the key properties of (2S)-4-[4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]bicyclo[3.1.1]heptane-2-carbonitrile?
(2S)-4-[4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]bicyclo[3.1.1]heptane-2-carbonitrile has a molecular weight of 498.55 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-[N-(4-methoxy-3-pyridinyl)-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]bicyclo[3.1.1]heptane-2-carbonitrile is sourced from PubChem (CID 176922843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).